Teoretický popis nekovalentních interakcí v slabě vázaných molekulových systémech

Rubeš, Miroslav

Charles University in Prague Faculty of Science Department of Modeling of Chemical Properties of Bio- and Nanostructures A novel approach for description of non-covalent intermolecular interactions Dissertation Thesis Abstract Mgr. Miroslav Rubeš Supervisor: RNDr. Ota Bludský, CSc. Institute of Organic Chemistry and Biochemistry AS CR Center for Biomolecules and Complex Molecular Systems Prague 2010 Introduction Non-covalent interactions play a major role in many important physical, chemical, and biological processes that include, for instance, inter-molecular interactions between biomolecules, adsorption and separation, self-assembly in supra-molecular chemistry, and catalytic activity. To gain a deeper understanding of such processes at the atomistic level it is often necessary to investigate these systems theoretically. Due to the complex character of relevant systems, realistic models include hundreds of atoms and, thus, the computational investigation must rely on rather approximate methods. An accurate description of these systems still represents a major challenge for theoretical chemists. Methods based on density functionals (density functional theory, DFT) are currently among the most popular approaches for computational treatment of large systems. Unfortunately, the non-covalent interactions...

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